5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione

C20H28O4 — CID 74376491

IUPAC5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
SMILESCC1=CCCC(C)CC(=O)CC2=CC(OC2=O)C(C(C)C)CC1=O
InChIInChI=1S/C20H28O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3
InChIKeyCEQROOCLRKQPND-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.80
Rot. Bonds1

About 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione

5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione (PubChem CID 74376491) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione.

Molecular Properties

Compound Name5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
PubChem CID74376491
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
SMILESCC1=CCCC(C)CC(=O)CC2=CC(OC2=O)C(C(C)C)CC1=O
InChIInChI=1S/C20H28O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3
InChIKeyCEQROOCLRKQPND-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione with MolForge

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Related Compounds

(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
CID 11551472
(4Z,8Z,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 102394817
(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 162958131
[(5S,8Z,11S,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 177461921
3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
CID 72739214
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one
CID 100972540
(4R,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15287259
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11117756
1,5-dimethylcyclohexene
CID 520362
(5S)-2,5-dimethylcyclohex-2-en-1-one;ethane
CID 142025260
(4R)-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 10486910

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The IUPAC name of 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione (CID 74376491) is 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione.
What is the SMILES notation for 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The canonical SMILES for 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione is CC1=CCCC(C)CC(=O)CC2=CC(OC2=O)C(C(C)C)CC1=O.
What is the InChIKey of 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The InChIKey is CEQROOCLRKQPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3.
What are the key properties of 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione has a molecular weight of 332.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione is sourced from PubChem (CID 74376491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).